CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46707 (13675)

Formula C₄₂H₆₄O₁₄

MW 792.96

InChIKey OLFGQBKWRYLUAQ-RGVJGEEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 126

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.84

logP 3.1809

PSA 229.74

MR 201.069

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -631.59912

PM7_Total_Energy_ev -10158.18001

PM7_Electronic_Energy_ev -128194.58117

PM7_Dipole_Debye 6.25043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 692.63

PM7_COSMO_Volue_cubic_ang 954.97

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 9.209

PM7_Global_Hardness_ev 4.6045

PM7_Global_Softness_ev 0.2171788467803236

PM7_Chemical_Potential_ev -4.6455

PM7_Electronigativity_ev 4.6455

PM7_Back_Donation_Energy_ev -1.151125

PM7_Electrophilicity_ev 2.3434325388207187

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-carboxy-4-formyl-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)O)(C=O)C)C)C)C(=O)O)(C)C

Canonical_SMILES O=C[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI 1/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/f/h49,51H

InChI_3D 1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1

AuxInfo 1/1/N:36,41,42,39,38,37,40,1,6,7,8,13,12,14,9,11,10,15,3,27,2,16,19,18,20,24,22,25,21,26,23,17,4,29,28,5,35,33,31,30,34,32,43,52,51,53,50,54,44,48,45,49,47,55,56,46/E:(2,3)(49,50)(51,52)/F:36,41,42,39,38,37,40,1,6,7,8,13,12,14,9,11,10,15,3,27,2,16,19,18,20,24,22,25,21,26,23,17,4,29,28,5,35,33,31,30,34,32,43,52,51,53,50,54,48,44,49,45,47,55,56,46/E:(2,3)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;s9;;s7;s8;s11;;s2s15;s4;s6;s7;s8;s17;;s21;s22;s22;s23;s24;s26;s25;s2s9;s3s19s20;s5s10s11s16;s13s18s19;s12s18s30;s14s15;s27;s30;s31;s33;s34;s35;s35;d3;d4;d5;s17s28;s27s29;s4;s5;s21;s22;s24;s25;s26;s20s28;s23s29;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s48;s49;s50;s51;s52;s53;s54;/rC:5.9404,4.8561,0;5.9468,5.8661,0;.5796,4.2171,0;-1.2132,2.441,0;6.8705,9.1393,0;5.0621,4.354,0;2.4397,5.8998,0;2.4315,2.8725,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;3.2998,3.3713,0;8.6197,7.3671,0;7.7128,5.845,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;1.5589,3.3794,0;-.8675,.4975,0;2.6377,-3.6084,0;;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,.4975,0;.9026,-3.6135,0;.8675,1.5027,0;1.7656,-2.1083,0;5.0723,6.3823,0;1.5655,4.3844,0;6.8496,7.3894,0;3.3041,4.3713,0;4.1939,5.882,0;8.6023,6.3426,0;-.8229,-3.3215,0;5.0645,5.3823,0;.9774,6.0326,0;2.4351,3.8764,0;3.3222,5.3918,0;10.3303,6.6192,0;9.1766,4.6895,0;-.0583,4.9872,0;-.5734,3.2096,0;7.7425,9.6289,0;0,2.0104,0;.8937,-2.6083,0;-2.1987,2.6108,0;6.0106,9.6496,0;-1.4629,-1.1481,0;4.3605,-3.301,0;2.906,-5.4485,0;3.2329,-.9627,0;2.5912,.7997,0;1.2132,2.441,0;1.1236,-1.3417,0;6.3721,4.6038,0;.4055,3.7483,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;2.752,2.4887,0;2.1091,2.4903,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;3.7925,3.4563,0;3.4694,2.9009,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;6.405,6.6209,0;-1.3597,1.4149,0;4.1784,4.3681,0;2.4338,4.3805,0;1.067,3.4688,0;-1.36,.5838,0;2.8106,-4.0775,0;-.321,-.3833,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.0376,.0273,0;.7339,-4.0841,0;1.3597,1.4149,0;2.0866,-1.725,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;-2.3716,3.08,0;6.0166,10.1496,0;-1.9551,-1.2359,0;4.6827,-3.6834,0;2.7373,-5.9192,0;3.7251,-.8749,0;2.9122,.4164,0;

Duplicates ChEBI46707

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46707.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46707.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46707.sdf

Formula	C₄₂H₆₄O₁₄
MW	792.96
InChIKey	OLFGQBKWRYLUAQ-RGVJGEEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	126
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.84
logP	3.1809
PSA	229.74
MR	201.069
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-631.59912
PM7_Total_Energy_ev	-10158.18001
PM7_Electronic_Energy_ev	-128194.58117
PM7_Dipole_Debye	6.25043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	692.63
PM7_COSMO_Volue_cubic_ang	954.97
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	9.209
PM7_Global_Hardness_ev	4.6045
PM7_Global_Softness_ev	0.2171788467803236
PM7_Chemical_Potential_ev	-4.6455
PM7_Electronigativity_ev	4.6455
PM7_Back_Donation_Energy_ev	-1.151125
PM7_Electrophilicity_ev	2.3434325388207187
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-8~{a}-carboxy-4-formyl-4,6~{a},6~{b},11,11,14~{b}-hexamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},14,14~{a}-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	C1=C2C3CC(CCC3(CCC2(C4(CCC5C(C(CCC5(C4C1)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)C)O)O)O)O)(C=O)C)C)C)C(=O)O)(C)C
Canonical_SMILES	O=C[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O)C)C)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
InChI	1/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/f/h49,51H
InChI_3D	1S/C42H64O14/c1-20-26(44)27(45)28(46)34(53-20)55-31-29(47)32(33(49)50)56-35(30(31)48)54-25-11-12-38(4)23(39(25,5)19-43)10-13-41(7)24(38)9-8-21-22-18-37(2,3)14-16-42(22,36(51)52)17-15-40(21,41)6/h8,19-20,22-32,34-35,44-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t20-,22-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,34-,35+,38-,39-,40+,41+,42-/m0/s1
AuxInfo	1/1/N:36,41,42,39,38,37,40,1,6,7,8,13,12,14,9,11,10,15,3,27,2,16,19,18,20,24,22,25,21,26,23,17,4,29,28,5,35,33,31,30,34,32,43,52,51,53,50,54,44,48,45,49,47,55,56,46/E:(2,3)(49,50)(51,52)/F:36,41,42,39,38,37,40,1,6,7,8,13,12,14,9,11,10,15,3,27,2,16,19,18,20,24,22,25,21,26,23,17,4,29,28,5,35,33,31,30,34,32,43,52,51,53,50,54,48,44,49,45,47,55,56,46/E:(2,3)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;;;;s9;;s7;s8;s11;;s2s15;s4;s6;s7;s8;s17;;s21;s22;s22;s23;s24;s26;s25;s2s9;s3s19s20;s5s10s11s16;s13s18s19;s12s18s30;s14s15;s27;s30;s31;s33;s34;s35;s35;d3;d4;d5;s17s28;s27s29;s4;s5;s21;s22;s24;s25;s26;s20s28;s23s29;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s48;s49;s50;s51;s52;s53;s54;/rC:5.9404,4.8561,0;5.9468,5.8661,0;.5796,4.2171,0;-1.2132,2.441,0;6.8705,9.1393,0;5.0621,4.354,0;2.4397,5.8998,0;2.4315,2.8725,0;5.0781,7.4121,0;5.9716,7.9121,0;7.7422,7.8922,0;3.323,6.3973,0;3.2998,3.3713,0;8.6197,7.3671,0;7.7128,5.845,0;6.8347,6.3653,0;-.8675,1.5027,0;4.1818,4.8681,0;2.4373,4.8805,0;1.5589,3.3794,0;-.8675,.4975,0;2.6377,-3.6084,0;;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,.4975,0;.9026,-3.6135,0;.8675,1.5027,0;1.7656,-2.1083,0;5.0723,6.3823,0;1.5655,4.3844,0;6.8496,7.3894,0;3.3041,4.3713,0;4.1939,5.882,0;8.6023,6.3426,0;-.8229,-3.3215,0;5.0645,5.3823,0;.9774,6.0326,0;2.4351,3.8764,0;3.3222,5.3918,0;10.3303,6.6192,0;9.1766,4.6895,0;-.0583,4.9872,0;-.5734,3.2096,0;7.7425,9.6289,0;0,2.0104,0;.8937,-2.6083,0;-2.1987,2.6108,0;6.0106,9.6496,0;-1.4629,-1.1481,0;4.3605,-3.301,0;2.906,-5.4485,0;3.2329,-.9627,0;2.5912,.7997,0;1.2132,2.441,0;1.1236,-1.3417,0;6.3721,4.6038,0;.4055,3.7483,0;5.3818,3.9695,0;4.7389,3.9725,0;1.9469,5.8155,0;2.2724,6.3709,0;2.752,2.4887,0;2.1091,2.4903,0;4.585,7.3294,0;4.9122,7.8838,0;5.6553,8.2994,0;6.298,8.2908,0;7.4255,8.2791,0;8.0689,8.2707,0;3.0057,6.7837,0;3.6485,6.7768,0;3.7925,3.4563,0;3.4694,2.9009,0;8.7982,7.8342,0;9.1106,7.2722,0;8.0293,5.4579,0;7.3868,5.4659,0;6.405,6.6209,0;-1.3597,1.4149,0;4.1784,4.3681,0;2.4338,4.3805,0;1.067,3.4688,0;-1.36,.5838,0;2.8106,-4.0775,0;-.321,-.3833,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.0376,.0273,0;.7339,-4.0841,0;1.3597,1.4149,0;2.0866,-1.725,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.3159,-3.238,0;5.5645,5.3784,0;4.5645,5.3862,0;5.0606,4.8823,0;.5065,5.8646,0;1.4483,6.2007,0;.8094,6.5035,0;2.1877,4.3109,0;2.6826,3.4419,0;2.0007,3.629,0;3.5673,4.956,0;3.0771,5.8276,0;2.8864,5.1467,0;10.2513,7.1129,0;10.4093,6.1255,0;10.824,6.6982,0;9.6489,4.8536,0;8.7043,4.5254,0;9.3407,4.2172,0;-2.3716,3.08,0;6.0166,10.1496,0;-1.9551,-1.2359,0;4.6827,-3.6834,0;2.7373,-5.9192,0;3.7251,-.8749,0;2.9122,.4164,0;
Duplicates	ChEBI46707
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46707.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46707.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46707.sdf